GENERAL INFO
| Title: | picarbutrazox_E_CONF478_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401275 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H23N7O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.324490 |
| O1 | C11 | 1.458696 |
| O2 | C20 | 1.422496 |
| O2 | N7 | 1.342830 |
| O3 | C15 | 1.209898 |
| N4 | C16 | 1.387178 |
| N4 | C15 | 1.365012 |
| N4 | H40 | 1.011409 |
| N5 | C17 | 1.325615 |
| N5 | C16 | 1.327390 |
| N6 | C22 | 1.341529 |
| N6 | N9 | 1.323033 |
| N6 | C30 | 1.447387 |
| N7 | C18 | 1.275619 |
| N8 | C22 | 1.314353 |
| N8 | N10 | 1.325177 |
| N9 | N10 | 1.274792 |
| C11 | C14 | 1.522131 |
| C11 | C12 | 1.522070 |
| C11 | C13 | 1.522450 |
| C12 | H31 | 1.088180 |
| C12 | H33 | 1.091399 |
| C12 | H32 | 1.090830 |
| C13 | H36 | 1.089824 |
| C13 | H34 | 1.091412 |
| C13 | H35 | 1.091377 |
| C14 | H38 | 1.087818 |
| C14 | H39 | 1.091349 |
| C14 | H37 | 1.090785 |
| C16 | C21 | 1.395643 |
| C17 | C20 | 1.500602 |
| C17 | C23 | 1.386966 |
| C18 | C22 | 1.459837 |
| C18 | C19 | 1.479990 |
| C19 | C25 | 1.393006 |
| C19 | C26 | 1.393798 |
| C20 | H41 | 1.095658 |
| C20 | H42 | 1.092182 |
| C21 | H43 | 1.076996 |
| C21 | C24 | 1.382818 |
| C23 | H44 | 1.080997 |
| C23 | C24 | 1.386432 |
| C24 | H45 | 1.082310 |
| C25 | C27 | 1.386650 |
| C25 | H46 | 1.082411 |
| C26 | C28 | 1.386507 |
| C26 | H47 | 1.082026 |
| C27 | H48 | 1.082142 |
| C27 | C29 | 1.387829 |
| C28 | C29 | 1.388280 |
| C28 | H49 | 1.082201 |
| C29 | H50 | 1.082393 |
| C30 | H51 | 1.086405 |
| C30 | H53 | 1.085641 |
| C30 | H52 | 1.086350 |
Solvation input
| CPCM Dielectric | -0.03964244Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1385.00039180 | Eh |
| Nuclear Repulsion | 2693.43436012 | Eh |
| Electronic Energy | -4078.43475193 | Eh |
| One Electron Energy | -7236.31402261 | Eh |
| Two Electron Energy | 3157.87927068 | Eh |
| Potential Energy | -2764.22502937 | Eh |
| Kinetic Energy | 1379.22463757 | Eh |
| Virial Ratio | 2.00418768 | |
| Dispersion correction | -0.023753853 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.77591 | 31.81863 | -2.95728 |
| y | 24.42917 | -22.94968 | 1.47949 |
| z | -14.51813 | 14.60557 | 0.08745 |
| μ [Debye] | 8.40796 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.0003918 | Eh |
| Final Single Point Energy | -1385.02414566 | |
| CPCM Dielectric | -0.03964244 | Eh |
| Nuclear Repulsion | 2693.43436012 | Eh |
| Dispersion correction | -0.023753853 | Eh |
Report data
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